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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Easy, Fast, and Reproducible Quantification of Cholesterol and Other Lipids in Human Plasma by Combined High Resolution MSX and FTMS Analysis

Reliable, cost-effective, and gold-standard absolute quantification of non-esterified cholesterol in human plasma is of paramount importance in clinical lipidomics and for the monitoring of metabolic health. Here, we compared the performance of three mass spectrometric approaches available for direct detection and quantification of cholesterol in extracts of human plasma. These approaches are high resolution full scan Fourier transform mass spectrometry (FTMS) analysis, parallel reaction monitoring (PRM), and novel multiplexed MS/MS (MSX) technology, where fragments from selected precursor ions are detected simultaneously. Evaluating the performance of these approaches in terms of dynamic quantification range, linearity, and analytical precision showed that the MSX-based approach is superior to that of the FTMS and PRM-based approaches. To further show the efficacy of this approach, we devised a simple routine for extensive plasma lipidome characterization using only 8 μL of plasma, using a new commercially available ready-to-spike-in mixture with 14 synthetic lipid standards, and executing a single 6 min sample injection with combined MSX analysis for cholesterol quantification and FTMS analysis for quantification of sterol esters, glycerolipids, glycerophospholipids, and sphingolipids. Using this simple routine afforded reproducible and absolute quantification of 200 lipid species encompassing 13 lipid classes in human plasma samples. Notably, the analysis time of this procedure can be shortened for high throughput-oriented clinical lipidomics studies or extended with more advanced MS{sup ALL} technology (Almeida R. et al., J. Am. Soc. Mass Spectrom. 26, 133–148 [1]) to support in-depth structural elucidation of lipid molecules. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

The Three Hundred Project: Modeling baryon and hot-gas fraction evolution in simulated clusters

The baryon fraction of galaxy clusters, expressed as the ratio between the mass in baryons (including both stars and cold or hot gas) and the total mass, is a powerful tool to provide information on the cosmological parameters, while the hot-gas fraction provides indications on the physics of the intracluster plasma and its interplay with the processes that drive galaxy formation. Using cosmological hydrodynamical simulations of about 300 simulated massive galaxy clusters with a median mass M 500 ≈ 7 × 10 14 M ⊙ at z = 0, we model the relations between total mass and either baryon fraction or the hot gas fractions at overdensities Δ = 2500, 500, and 200 with respect to the cosmic critical density, and their evolution from z ∼ 0 to z ∼ 1.3. We utilized the simulated galaxy clusters from the Three Hundred project, which include star formation and feedback from both supernovae and active galactic nuclei. We fit the simulation results for such scaling relations against three analytic forms (linear, quadratic, and logarithmic in a logarithmic plane) and three forms for the redshift dependence, and we considered as a variable both the inverse of the cosmic scale factor, (1 + z), and the Hubble expansion rate, E(z). We show that power-law dependencies on cluster mass poorly describe the investigated relations. A power law fails to simultaneously capture the flattening of the total baryon and gas fractions at high masses, their drop at low masses, and the transition between these two regimes. The other two functional forms provide a more accurate description of the curvature in mass scaling. The fractions measured within smaller radii exhibit a stronger evolution than those measured within larger radii. From the analysis of these simulations, we evince that as long as we include systems in the mass range herein investigated, the baryon or gas fraction can be accurately related to the total mass through either a parabola or a logarithm in the logarithmic plane. The trends are common to all modern hydro simulations, although the amplitude of the drop at low masses might differ. Being able to observationally determine the gas fraction in groups will thus provide constraints on the baryonic physics.

galaxy clusters↗
DOE OSTI2015

Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations

Kinetic Monte Carlo simulation is an integral tool in the study of complex physical phenomena present in applications ranging from heterogeneous catalysis to biological systems to crystal growth and atmospheric sciences. Sensitivity analysis is useful for identifying important parameters and rate-determining steps, but the finite-difference application of sensitivity analysis is computationally demanding. Techniques based on the likelihood ratio method reduce the computational cost of sensitivity analysis by obtaining all gradient information in a single run. However, we show that disparity in time scales of microscopic events, which is ubiquitous in real systems, introduces drastic statistical noise into derivative estimates for parameters affecting the fast events. In this work, the steady-state likelihood ratio sensitivity analysis is extended to singularly perturbed systems by invoking partial equilibration for fast reactions, that is, by working on the fast and slow manifolds of the chemistry. Derivatives on each time scale are computed independently and combined to the desired sensitivity coefficients to considerably reduce the noise in derivative estimates for stiff systems. The approach is demonstrated in an analytically solvable linear system.

Núñez, M.↗
DOE OSTI2015

Wave induced density modification in RF sheaths and close to wave launchers

With the return to full metal walls - a necessary step towards viable fusion machines - and due to the high power densities of current-day ICRH (Ion Cyclotron Resonance Heating) or RF (radio frequency) antennas, there is ample renewed interest in exploring the reasons for wave-induced sputtering and formation of hot spots. Moreover, there is experimental evidence on various machines that RF waves influence the density profile close to the wave launchers so that waves indirectly influence their own coupling efficiency. The present study presents a return to first principles and describes the wave-particle interaction using a 2-time scale model involving the equation of motion, the continuity equation and the wave equation on each of the time scales. Through the changing density pattern, the fast time scale dynamics is affected by the slow time scale events. In turn, the slow time scale density and flows are modified by the presence of the RF waves through quasilinear terms. Although finite zero order flows are identified, the usual cold plasma dielectric tensor - ignoring such flows - is adopted as a first approximation to describe the wave response to the RF driver. The resulting set of equations is composed of linear and nonlinear equations and is tackled in 1D in the present paper. Whereas the former can be solved using standard numerical techniques, the latter require special handling. At the price of multiple iterations, a simple ’derivative switch-on’ procedure allows to reformulate the nonlinear problem as a sequence of linear problems. Analytical expressions allow a first crude assessment - revealing that the ponderomotive potential plays a role similar to that of the electrostatic potential arising from charge separation - but numerical implementation is required to get a feeling of the full dynamics. A few tentative examples are provided to illustrate the phenomena involved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Analytical model for quasi-linear flow response to resonant magnetic perturbation in resistive-inertial and viscous-resistive regimes

In this work, a quasi-linear model for plasma flow response to the resonant magnetic perturbation (RMP) in a tokamak has been rigorously developed in the resistive-inertial (RI) and viscousresistive (VR) regimes purely from the two-field reduced MHD model. Models for plasma response to RMP are commonly composed of equations for the resonant magnetic field response (i.e. the magnetic island) and the torque balance of plasma flow. However, in previous plasma response models, the magnetic island and the torque balance equations are often derived separately from reduced MHD and full MHD equations, respectively. By contrast, in this work we derive both the magnetic island response and the torque balance equations in a quasi-linear model for plasma flow response entirely from a set of two-field reduced MHD equations. Such a quasi-linear model can recover previous plasma flow response models within certain limits and approximations. Furthermore, the physical origins of quasi-linear forces and moments in the flow response equation are also accurately calculated and clarified self-consistently.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

SU-E-I-40: New Method for Measurement of Task-Specific, High-Resolution Detector System Performance

Purpose: Although generalized linear system analytic metrics such as GMTF and GDQE can evaluate performance of the whole imaging system including detector, scatter and focal-spot, a simplified task-specific measured metric may help to better compare detector systems. Methods: Low quantum-noise images of a neuro-vascular stent with a modified ANSI head phantom were obtained from the average of many exposures taken with the high-resolution Micro-Angiographic Fluoroscope (MAF) and with a Flat Panel Detector (FPD). The square of the Fourier Transform of each averaged image, equivalent to the measured product of the system GMTF and the object function in spatial-frequency space, was then divided by the normalized noise power spectra (NNPS) for each respective system to obtain a task-specific generalized signal-to-noise ratio. A generalized measured relative object detectability (GM-ROD) was obtained by taking the ratio of the integral of the resulting expressions for each detector system to give an overall metric that enables a realistic systems comparison for the given detection task. Results: The GM-ROD provides comparison of relative performance of detector systems from actual measurements of the object function as imaged by those detector systems. This metric includes noise correlations and spatial frequencies relevant to the specific object. Additionally, the integration bounds for the GM-ROD can be selected to emphasis the higher frequency band of each detector if high-resolution image details are to be evaluated. Examples of this new metric are discussed with a comparison of the MAF to the FPD for neuro-vascular interventional imaging. Conclusion: The GM-ROD is a new direct-measured task-specific metric that can provide clinically relevant comparison of the relative performance of imaging systems. Supported by NIH Grant: 2R01EB002873 and an equipment grant from Toshiba Medical Systems Corporation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

In-Situ Statistical Analysis of Autotune Simulation Data using Graphical Processing Units

Developing accurate building energy simulation models to assist energy efficiency at speed and scale is one of the research goals of the Whole-Building and Community Integration group, which is a part of Building Technologies Research and Integration Center (BTRIC) at Oak Ridge National Laboratory (ORNL). The aim of the Autotune project is to speed up the automated calibration of building energy models to match measured utility or sensor data. The workflow of this project takes input parameters and runs EnergyPlus simulations on Oak Ridge Leadership Computing Facility’s (OLCF) computing resources such as Titan, the world’s second fastest supercomputer. Multiple simulations run in parallel on nodes having 16 processors each and a Graphics Processing Unit (GPU). Each node produces a 5.7 GB output file comprising 256 files from 64 simulations. Four types of output data covering monthly, daily, hourly, and 15- minute time steps for each annual simulation is produced. A total of 270TB+ of data has been produced. In this project, the simulation data is statistically analyzed in-situ using GPUs while annual simulations are being computed on the traditional processors. Titan, with its recent addition of 18,688 Compute Unified Device Architecture (CUDA) capable NVIDIA GPUs, has greatly extended its capability for massively parallel data processing. CUDA is used along with C/MPI to calculate statistical metrics such as sum, mean, variance, and standard deviation leveraging GPU acceleration. The workflow developed in this project produces statistical summaries of the data which reduces by multiple orders of magnitude the time and amount of data that needs to be stored. These statistical capabilities are anticipated to be useful for sensitivity analysis of EnergyPlus simulations

accelerators↗
DOE OSTI2011

Issues in Equation of State data generation for Hot Dense MatterA Note on Generalized Radial Mesh Generation for Plasma Electronic Structure

Precise electronic structure calculations of ions in plasmas benefit from optimized numerical radial meshes. A new closed form expression for obtaining non-linear parameters for the efficient generation of analytic log-linear radial meshes is presented. In conjunction with the (very simple) algorithm for the rapid high precision evaluation of Lambert's W-function, the above identity allows the precise construction of generalized log-linear radial meshes adapted to various constraints.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Type B 3-fold supersymmetry and non-polynomial invariant subspaces

We obtain the most general type B 3-fold supersymmetry by solving directly the intertwining relation. We then show that it is a necessary and sufficient condition for a second-order linear differential operator to have three linearly independent local analytic solutions. We find that there are eight linearly independent non-trivial linear differential operators of this kind. As a by-product, we find new quasi-solvable second-order operators preserving a monomial or polynomial subspace, one in type B, two in type C, and four in type X{sub 2}, all of which have been missed in the existing literature. In addition, we show that type A, type B, and type C 3-fold supersymmetries are connected continuously via one parameter. A few new quasi-solvable models are also presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Erratum: “Nonlinear modeling of forced magnetic reconnection in slab geometry with NIMROD” [Phys. Plasmas 24, 052508 (2017)]

The linear layer response time is evaluated inappropriately in Ref. 1. This affects analytic predictions for linear and quasilinear magnetic field penetration due to a resonant, externally applied field according to Eqs. (14) and (19) of Ref. 1, respectively. The linear layer response time for the visco-resistive regime is given according to Ref. 2 as $τ_{VR}$ =2.104$τ_{shA}$S$^{2/3}_{sh}$P$^{1/6}_{m}$, where $τ_{shA}$ ≡ $τ_A$/$k_ya$ is the local shear Alfvén time at the rational surface (called the local hydromagnetic time $τ_H$ in Ref. 2) and S sh =$Sk_ya$ is the local Lundquist number. However, Ref. 1 inadvertently omits the factor of $k_y$a in $τ_{shA}$, evaluating $τ_{VR}$ using the Alfvén time τA based on the sheared magnetic field strength at the computation boundary. The proper evaluation of $τ_{VR}$ results in a linear layer response time that is ($k_ya$) 1/3 =π -1/3 ≃0.68 shorter than that in Ref. 1. The value of the time $τ'_{VR}$ used to predict quasilinear equilibria according to Eq. (19) is shorter by the same factor. Using the correct value of $τ_{VR}$ has a direct effect on analytic predictions for the magnitude and phase of the linear penetrated field, consistent with Eq. (14) in Ref. 1. Figure 1 replaces Fig. 5 of Ref. 1, exhibiting even better agreement between NIMROD computations and analytic predictions. The highest percent difference in penetrated field magnitude is 11% and in phase is 8%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Polyenes serve as a rigorous test for theoretical models and electronic structure methods, playing a key role in advancing computational and theoretical chemistry. Here, we present a high-level theoretical investigation of linear, all-trans polyenes using energy gradients and nonadiabatic coupling vectors based on an MR-CISD wave function to describe electronic transitions involving the ground state (1 1 A g – ) and three low-lying excited states (2 1 A g – , 1 1 B u + , and 2 1 B u – ) of hexatriene, octatetraene, and decapentaene. This approach enables accurate evaluation of both adiabatic and vertical excitation and emission energies, yielding results in excellent agreement with experiment, as well as locating minima on the crossing seam between adiabatic states. Our results show that vertical excitation energies to the 1 1 B u + state are blue-shifted by 0.2–0.3 eV relative to the experimental absorption maximum, whereas the vertical emission energy from the 2 1 A g – state is red-shifted by ∼0.2 eV relative to the experimental emission maximum. Upon relaxation from the Franck–Condon geometry, the 2 1 A g – state stabilizes by around 1 eV, compared to 0.2–0.3 eV for the 1 1 B u + state. An analysis of the S 1 /S 0 crossing seam in hexatriene shows that its minimum involves asymmetric backbone deformations and provides an efficient channel for ultrafast internal conversion to the ground state, consistent with the absence of detectable fluorescence in this molecule. These results demonstrate the power of analytic gradients and nonadiabatic coupling vectors based on an MR-CISD wave function for accurately characterizing the electronic structure and photophysics of polyenes.

Excited states↗
DOE OSTI2014

An instability of hyperbolic space under the Yang-Mills flow

We consider the Yang-Mills flow on hyperbolic 3-space. The gauge connection is constructed from the frame-field and (not necessarily compatible) spin connection components. The fixed points of this flow include zero Yang-Mills curvature configurations, for which the spin connection has zero torsion and the associated Riemannian geometry is one of constant curvature. We analytically solve the linearized flow equations for a large class of perturbations to the fixed point corresponding to hyperbolic 3-space. These can be expressed as a linear superposition of distinct modes, some of which are exponentially growing along the flow. The growing modes imply the divergence of the (gauge invariant) perturbative torsion for a wide class of initial data, indicating an instability of the background geometry that we confirm with numeric simulations in the partially compactified case. There are stable modes with zero torsion, but all the unstable modes are torsion-full. This leads us to speculate that the instability is induced by the torsion degrees of freedom present in the Yang-Mills flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Fast iterative refinement method for mixed systems of integral and fractional integro-differential equations

The authors’ new method of iterative refinement has been successfully applied to the linear fractional Fredholm integro-differential equation. In this work, we adapt our method to obtain approximate analytical solutions for linear Volterra equations of both the first and the second kind of fractional type. A detailed convergence analysis is presented for each kind. The authors also apply their method to the challenging first kind linear Fredholm integral equation. Three different cases are considered to test the efficacy of our method. These include mixed systems of various forms of linear integral and fractional integro-differential equations. We compare our method with six well-established methods: Picard’s successive approximations, an accelerated form of the latter, the Adomian decomposition, the variational iteration, the homotopy perturbation and the homotopy analysis. The results show the versatility of the new method in solving a wide variety of equations, its high convergence speed and accuracy and its capability of directly dealing with equations of the first kind. We also prove that Picard’s method for linear equations is a special case of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Prospects for in vivo estimation of photon linear attenuation coefficients using postprocessing dual-energy CT imaging on a commercial scanner: Comparison of analytic and polyenergetic statistical reconstruction algorithms

Purpose: Accurate patient-specific photon cross-section information is needed to support more accurate model-based dose calculation for low energy photon-emitting modalities in medicine such as brachytherapy and kilovoltage x-ray imaging procedures. A postprocessing dual-energy CT (pDECT) technique for noninvasivein vivo estimation of photon linear attenuation coefficients has been experimentally implemented on a commercial CT scanner and its accuracy assessed in idealized phantom geometries. Methods: Eight test materials of known composition and density were used to compare pDECT-estimated linear attenuation coefficients to NIST reference values over an energy range from 10 keV to 1 MeV. As statistical image reconstruction (SIR) has been shown to reconstruct images with less random and systematic error than conventional filtered backprojection (FBP), the pDECT technique was implemented with both an in-house polyenergetic SIR algorithm, alternating minimization (AM), as well as a conventional FBP reconstruction algorithm. Improvement from increased spectral separation was also investigated by filtering the high-energy beam with an additional 0.5 mm of tin. The law of propagated uncertainty was employed to assess the sensitivity of the pDECT process to errors in reconstructed images. Results: Mean pDECT-estimated linear attenuation coefficients for the eight test materials agreed within 1% of NIST reference values for energies from 1 MeV down to 30 keV, with mean errors rising to between 3% and 6% at 10 keV, indicating that the method is unbiased when measurement and calibration phantom geometries are matched. Reconstruction with FBP and AM algorithms conferred similar mean pDECT accuracy. However, single-voxel pDECT estimates reconstructed on a 1 × 1 × 3 mm{sup 3} grid are shown to be highly sensitive to reconstructed image uncertainty; in some cases pDECT attenuation coefficient estimates exhibited standard deviations on the order of 20% around the mean. Reconstruction with the statistical AM algorithm led to standard deviations roughly 40% to 60% less than FBP reconstruction. Additional tin filtration of the high energy beam exhibits similar pDECT estimation accuracy as the unfiltered beam, even when scanning with only 25% of the dose. Using the law of propagated uncertainty, low Z materials are found to be more sensitive to image reconstruction errors than high Z materials. Furthermore, it is estimated that reconstructed CT image uncertainty must be limited to less than 0.25% to achieve a target linear-attenuation coefficient estimation uncertainty of 3% at 28 keV. Conclusions: That pDECT supports mean linear attenuation coefficient measurement accuracies of 1% of reference values for energies greater than 30 keV is encouraging. However, the sensitivity of the pDECT measurements to noise and systematic errors in reconstructed CT images warrants further investigation in more complex phantom geometries. The investigated statistical reconstruction algorithm, AM, reduced random measurement uncertainty relative to FBP owing to improved noise performance. These early results also support efforts to increase DE spectral separation, which can further reduce the pDECT sensitivity to measurement uncertainty.

61 RADIATION PROTECTION AND DOSIMETRY↗